Orca 5.0.2 RELEASE 1 2 3 4 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d 5s3p2d1f 5s3p2d1f 5s3p2d1f 3s2p1d 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 O O N N C C C C C C C C C H H H H H H H H H H H H H H H H H H H H 1 1 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 168.10849999999994 AuxInfo=1/0/N:13,8,9,11,5,7,6,10,12,4,3,2,1/E:(2,3)/CRV:9.3,12.1/rA:33nOO1NNCCCCCCCC3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3s5;s4s5;s3;s3;s1;s10;s1s2s4;s11;s5;s5;s6;s6;s7;s7;s4;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s13;s13;s13;/rC:-2.2902,1.1856,-.4458;-.9554,-.622,-.2129;3.406,-.8106,.5246;-.2198,1.4699,.2797;2.0205,.8985,-.6292;3.4138,.395,-.2768;1.1334,1.0756,.5983;4.7308,-1.1395,.9881;2.7832,-1.9308,-.1436;-3.3808,.3598,-.839;-4.121,-.2358,.3447;-1.1374,.5702,-.1358;-5.3367,-1.0302,-.1131;2.1257,1.8522,-1.1542;1.5317,.2202,-1.3314;3.9347,1.1694,.2961;3.9914,.2647,-1.2104;1.1066,.1529,1.1754;1.556,1.8358,1.2589;-.4462,2.4464,.2116;4.6907,-2.001,1.6562;5.1493,-.3053,1.5537;5.4375,-1.3797,.1765;1.7308,-1.7331,-.3469;2.8209,-2.8074,.504;3.2731,-2.1976,-1.0948;-3.0412,-.43,-1.5131;-4.0428,1.0191,-1.4035;-3.4477,-.8839,.9081;-4.4324,.567,1.0177;-5.873,-1.4498,.7371;-6.04,-.407,-.6681;-5.0498,-1.8607,-.7598; Method DFT(GTOs) Exchange WB97X-D3 Correlation WB97X-D3 PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.195728 ScalDFX 0.000000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF Long-range corrected/Screened/Range-Separated Hybrid DFT is turned on Amount of maximum screened exact exchange 0.804272 Range separation parameter mu (erf(mu*r12)/r12) 0.250000 RI-approximation to the Coulomb term is turned on functions 857 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 104 Dim 683 ENuc 845.9745837784 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 20 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-07 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 3.000e-11 Eh TCut 1.000e-12 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-07 Eh 1-El. energy change 1.000e-04 Eh TolErr 1.000e-07 Smallest eigenvalue 8.456e-05 Time for diagonalization 0.168 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.085 sec Total time needed 0.256 sec 8 8 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 168.10849999999994 AuxInfo=1/0/N:13,8,9,11,5,7,6,10,12,4,3,2,1/E:(2,3)/CRV:9.3,12.1/rA:33nOO1NNCCCCCCCC3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3s5;s4s5;s3;s3;s1;s10;s1s2s4;s11;s5;s5;s6;s6;s7;s7;s4;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s13;s13;s13;/rC:-2.2902,1.1856,-.4458;-.9554,-.622,-.2129;3.406,-.8106,.5246;-.2198,1.4699,.2797;2.0205,.8985,-.6292;3.4138,.395,-.2768;1.1334,1.0756,.5983;4.7308,-1.1395,.9881;2.7832,-1.9308,-.1436;-3.3808,.3598,-.839;-4.121,-.2358,.3447;-1.1374,.5702,-.1358;-5.3367,-1.0302,-.1131;2.1257,1.8522,-1.1542;1.5317,.2202,-1.3314;3.9347,1.1694,.2961;3.9914,.2647,-1.2104;1.1066,.1529,1.1754;1.556,1.8358,1.2589;-.4462,2.4464,.2116;4.6907,-2.001,1.6562;5.1493,-.3053,1.5537;5.4375,-1.3797,.1765;1.7308,-1.7331,-.3469;2.8209,-2.8074,.504;3.2731,-2.1976,-1.0948;-3.0412,-.43,-1.5131;-4.0428,1.0191,-1.4035;-3.4477,-.8839,.9081;-4.4324,.567,1.0177;-5.873,-1.4498,.7371;-6.04,-.407,-.6681;-5.0498,-1.8607,-.7598; 0 1 wb97x-d3 def2-TZVPP def2/J RIJCOSX DEFGRID2 scfconv7 smallprint printgap noloewdin NOSOSCF MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 168.10849999999994 AuxInfo=1/0/N:13,8,9,11,5,7,6,10,12,4,3,2,1/E:(2,3)/CRV:9.3,12.1/rA:33nOO1NNCCCCCCCC3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3s5;s4s5;s3;s3;s1;s10;s1s2s4;s11;s5;s5;s6;s6;s7;s7;s4;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s13;s13;s13;/rC:-2.2902,1.1856,-.4458;-.9554,-.622,-.2129;3.406,-.8106,.5246;-.2198,1.4699,.2797;2.0205,.8985,-.6292;3.4138,.395,-.2768;1.1334,1.0756,.5983;4.7308,-1.1395,.9881;2.7832,-1.9308,-.1436;-3.3808,.3598,-.839;-4.121,-.2358,.3447;-1.1374,.5702,-.1358;-5.3367,-1.0302,-.1131;2.1257,1.8522,-1.1542;1.5317,.2202,-1.3314;3.9347,1.1694,.2961;3.9914,.2647,-1.2104;1.1066,.1529,1.1754;1.556,1.8358,1.2589;-.4462,2.4464,.2116;4.6907,-2.001,1.6562;5.1493,-.3053,1.5537;5.4375,-1.3797,.1765;1.7308,-1.7331,-.3469;2.8209,-2.8074,.504;3.2731,-2.1976,-1.0948;-3.0412,-.43,-1.5131;-4.0428,1.0191,-1.4035;-3.4477,-.8839,.9081;-4.4324,.567,1.0177;-5.873,-1.4498,.7371;-6.04,-.407,-.6681;-5.0498,-1.8607,-.7598; -615.04586489 845.97458378 -1461.02044867 -2513.71948331 1052.69903464 -1227.28300468 612.23713979 2.00458764 51.999979889194 51.999979889194 103.999959778389 -59.912786925341 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555 556 557 558 559 560 561 562 563 564 565 566 567 568 569 570 571 572 573 574 575 576 577 578 579 580 581 582 583 584 585 586 587 588 589 590 591 592 593 594 595 596 597 598 599 600 601 602 603 604 605 606 607 608 609 610 611 612 613 614 615 616 617 618 619 620 621 622 623 624 625 626 627 628 629 630 631 632 633 634 635 636 637 638 639 640 641 642 643 644 645 646 647 648 649 650 651 652 653 654 655 656 657 658 659 660 661 662 663 664 665 666 667 668 669 670 671 672 673 674 675 676 677 678 679 680 681 682 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -524.2333 -522.2296 -392.9162 -392.0820 -283.3667 -280.9548 -280.3849 -280.1454 -279.8873 -279.7103 -279.4543 -279.4385 -279.3333 -33.3029 -30.6212 -28.4763 -28.2918 -24.7768 -24.2368 -22.5431 -22.1842 -21.4815 -20.1749 -19.4819 -18.7537 -18.2983 -17.7763 -16.4178 -15.9807 -15.7646 -15.6038 -15.2372 -15.0982 -14.7657 -14.2169 -14.0304 -13.8969 -13.4757 -13.1636 -13.0668 -12.5352 -12.4620 -12.3656 -12.2415 -12.1309 -11.7842 -11.5458 -11.4989 -10.5120 -10.1193 -9.4602 -8.2192 3.0310 3.3561 3.3992 3.9128 4.0378 4.1539 4.4359 4.5787 4.6276 4.7702 4.9583 5.1116 5.3632 5.4642 5.5092 5.6515 5.7780 5.8807 6.2173 6.3491 6.3753 6.4857 6.5570 6.8132 6.9815 7.2316 7.3493 7.7112 7.9819 8.0071 8.2402 8.2975 8.4987 8.5671 8.6851 8.7748 9.6141 9.7596 10.1058 10.3706 10.4032 10.5903 10.8408 11.1368 11.2348 11.4033 11.4789 11.5677 11.9633 12.2588 12.3322 12.4261 12.5459 12.7954 12.8992 13.1814 13.5824 13.6341 13.6592 13.7739 13.8865 14.0351 14.1827 14.4167 14.4599 14.5138 14.7479 14.8072 14.9365 15.1179 15.1612 15.1836 15.2971 15.3985 15.5116 15.5390 15.7536 15.9531 16.1643 16.3224 16.6651 16.8860 17.1225 17.3030 17.4194 17.7991 18.0160 18.2097 18.2838 18.7351 18.9974 19.1088 19.3578 19.5225 19.8447 20.0944 20.2890 20.6193 21.1470 21.3411 21.6299 21.7452 21.9746 22.3296 22.6873 23.2134 23.5679 23.6765 23.8006 23.9684 24.1411 24.6230 24.9867 25.1118 25.2818 25.6535 26.0577 26.2789 26.4332 26.7827 27.1955 27.3576 27.5497 27.7626 28.0984 28.2274 28.2771 28.4601 28.5208 28.8609 28.9631 29.1909 29.4382 29.5578 29.7277 30.0094 30.1428 30.4327 30.8880 30.9215 31.1350 31.3017 31.3616 31.9226 32.2305 32.4979 32.6122 32.7278 32.8463 33.0181 33.2480 33.9769 34.0932 34.3794 34.4315 34.6175 34.7422 34.8626 35.0848 35.5463 35.6910 35.9578 36.1915 36.2716 36.4258 36.6910 36.7953 36.8879 37.3468 37.5379 37.6454 37.8178 38.0494 38.2894 38.9523 39.0939 39.9315 40.0611 40.0786 40.2628 40.5065 40.9266 40.9742 41.1517 41.2771 41.3669 41.6019 41.7075 41.9253 42.2178 42.2861 42.4405 42.6192 42.8751 43.0563 43.1336 43.2445 43.5061 43.8575 43.9994 44.1642 44.3819 44.6293 44.9725 45.0954 45.4550 45.7435 45.9123 46.2323 46.4663 46.7046 46.9706 47.0135 47.4822 47.6126 47.9033 48.1108 48.5904 48.7256 49.5106 49.7096 50.3853 50.9746 51.1292 51.8730 51.9663 52.6618 52.6984 53.2259 53.6374 54.3967 54.7890 55.0385 56.1166 56.7827 57.4395 57.5598 57.7949 57.9669 58.4482 58.9217 59.0193 59.2558 59.4401 60.0195 60.1781 60.2666 61.1185 61.2704 61.8538 62.2847 62.9017 63.3983 63.6978 64.4483 65.1991 65.4435 65.6064 66.1371 66.7815 68.1468 68.1756 68.9182 69.7183 70.3223 70.4309 70.6124 70.9600 71.3707 71.4550 71.5803 71.9834 72.4274 72.6979 72.7941 73.1696 73.2849 73.4290 73.9584 74.1651 74.5573 74.9069 75.1151 75.5577 76.0777 76.3280 76.6382 76.9716 77.2974 77.8535 78.2098 78.4405 79.1817 79.3252 79.4042 79.5399 79.7957 79.9590 80.0919 80.1744 80.4016 80.5853 80.8898 80.9952 81.1212 81.5394 81.6422 81.7765 81.9507 82.2418 82.4943 82.9513 83.0076 83.4436 83.8679 84.0094 84.1967 84.4662 84.7089 84.9414 85.3591 85.6571 85.8385 85.8761 86.1724 86.3618 86.5389 86.6830 86.9230 87.0363 87.2187 87.4535 87.5792 87.8491 88.0683 88.2759 88.3457 88.5828 88.8971 89.2336 89.3437 89.4459 89.7332 90.0383 90.0712 90.3804 90.5424 90.7417 90.9385 91.1450 91.4521 91.6325 91.9038 92.1187 92.5353 92.7110 93.1449 93.4674 93.9103 93.9384 94.0492 94.6500 94.8037 94.9445 95.5389 95.9016 96.1463 96.3854 96.5393 96.7383 97.1686 97.4077 97.7120 97.8251 98.1620 98.4307 98.5102 98.6682 99.1520 99.2787 99.6619 99.7903 100.0842 100.2742 100.4765 100.9169 100.9755 101.1261 101.3036 101.5127 101.9423 102.0621 102.1486 102.3181 102.4494 103.1468 103.3374 103.6336 103.8436 104.2194 104.6818 104.8193 105.1063 105.2886 105.5382 105.7448 105.9305 106.2616 106.7906 107.0357 107.1393 107.2285 107.4072 107.8809 107.9385 108.3982 108.4428 108.6141 108.7704 108.9127 108.9641 109.5439 109.7224 110.0394 110.3135 110.4243 110.6870 111.1320 111.3596 111.6290 111.7143 112.0200 112.4815 112.5549 112.7920 113.1107 113.4457 113.6696 113.9175 114.0045 114.0791 114.1920 114.4679 114.6965 114.8746 115.0482 115.4223 115.5360 115.6853 116.0828 116.1961 116.5622 117.1122 117.2114 117.5047 117.6770 117.9595 118.1209 118.2502 118.6935 118.7982 118.9252 119.0054 119.4128 119.4571 120.0297 120.2178 120.3537 120.4701 120.7033 120.8099 121.2220 121.6954 122.0025 122.0937 122.6140 122.9534 123.0673 123.7708 124.2325 124.5280 125.2276 125.6640 125.9996 126.3727 126.6759 127.1125 127.3494 128.0851 128.2352 128.4693 128.5467 129.4347 129.8755 130.0924 130.1655 130.5734 130.9650 131.2098 131.5876 131.7812 132.6152 132.9455 133.0097 133.1854 134.3409 134.3964 134.4709 134.8790 135.0438 135.5088 135.5570 135.7862 136.1306 136.8394 137.1138 137.2027 137.8254 138.0546 138.2266 138.7792 139.0577 139.4822 139.8486 140.3205 140.5298 140.8453 141.3306 141.7201 142.0074 142.2875 142.7624 143.3490 143.5831 143.9850 144.3785 144.4966 145.1331 145.2269 145.3742 145.8013 145.9949 146.4960 146.7590 147.3930 147.4964 147.9078 148.1508 148.4096 148.5890 148.7938 149.0545 149.1853 149.5109 150.0719 150.1803 150.6067 150.9376 151.4554 151.8583 152.1503 152.2511 152.2690 152.7182 152.8195 152.9938 153.6656 153.9368 154.1389 154.3942 154.8769 155.0064 155.2410 155.4043 155.5617 156.0570 156.2757 156.5930 156.7298 157.0145 157.5926 157.8243 157.9223 158.2735 158.5702 158.7456 159.1372 159.2708 159.6980 160.5587 160.9055 161.1432 161.6188 162.4634 163.0979 164.8825 166.0707 167.6353 168.4185 169.3634 169.8368 170.7487 173.6344 175.0659 177.7114 178.6915 179.6845 181.0635 182.1991 186.1667 186.7214 188.7905 193.3310 195.0398 196.8110 200.0004 206.3763 207.4605 637.5038 639.9085 640.0217 640.5046 642.3028 645.7551 646.1844 646.9945 647.8013 897.6900 901.8420 1198.3671 1208.8580 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 O O N N C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.321601 -0.443500 -0.210116 -0.240659 -0.126734 -0.091232 -0.042722 -0.177616 -0.174674 0.035827 -0.101822 0.477277 -0.259397 0.067778 0.084672 0.074126 0.073367 0.106202 0.083562 0.138534 0.087899 0.083954 0.066630 0.102961 0.083283 0.070509 0.084837 0.092521 0.078321 0.057890 0.086867 0.071017 0.082040 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 O O N N C C C C C C C C C H H H H H H H H H H H H H H H H H H H H 8.3216 8.4435 7.2101 7.2407 6.1267 6.0912 6.0427 6.1776 6.1747 5.9642 6.1018 5.5227 6.2594 0.9322 0.9153 0.9259 0.9266 0.8938 0.9164 0.8615 0.9121 0.9160 0.9334 0.8970 0.9167 0.9295 0.9152 0.9075 0.9217 0.9421 0.9131 0.9290 0.9180 8.0000 8.0000 7.0000 7.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 -0.3216 -0.4435 -0.2101 -0.2407 -0.1267 -0.0912 -0.0427 -0.1776 -0.1747 0.0358 -0.1018 0.4773 -0.2594 0.0678 0.0847 0.0741 0.0734 0.1062 0.0836 0.1385 0.0879 0.0840 0.0666 0.1030 0.0833 0.0705 0.0848 0.0925 0.0783 0.0579 0.0869 0.0710 0.0820 2.0852 2.0551 2.8918 3.1567 3.8238 3.9267 3.8540 3.9550 3.9303 3.8910 3.8628 4.3122 3.9499 1.0210 1.0197 0.9991 1.0113 1.0347 1.0075 1.0404 0.9996 0.9996 1.0018 1.0080 1.0014 1.0042 1.0176 0.9990 1.0228 1.0115 1.0049 1.0034 1.0028 2.0852 2.0551 2.8918 3.1567 3.8238 3.9267 3.8540 3.9550 3.9303 3.8910 3.8628 4.3122 3.9499 1.0210 1.0197 0.9991 1.0113 1.0347 1.0075 1.0404 0.9996 0.9996 1.0018 1.0080 1.0014 1.0042 1.0176 0.9990 1.0228 1.0115 1.0049 1.0034 1.0028 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.9110 1.1393 1.8748 0.9668 0.9827 0.9430 0.9021 1.2431 0.9840 0.9410 0.9040 0.9964 1.0260 0.9910 0.9937 1.0082 0.9933 0.9910 0.9918 0.9789 0.9883 0.9903 0.9774 0.9512 1.0048 0.9807 0.9392 1.0005 0.9935 0.9944 0.9922 0.9948 0 9 0 11 1 11 2 5 2 7 2 8 3 6 3 11 3 19 4 5 4 6 4 13 4 14 5 15 5 16 6 17 6 18 7 20 7 21 7 22 8 23 8 24 8 25 9 10 9 26 9 27 10 12 10 28 10 29 12 30 12 31 12 32 -0.011938840 -615.057803728475 4.73814 -4.66791 0.07023 -5.53133 6.31094 0.77961 0.18070 -0.24237 -0.06167 0.78519 1.99579